MMsINC Database Search


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MMsINC code: MMs00655766

Type: Neutral
Formula: C₂₃H₂₃N₃O₂

SMILES:

O=C(CC)c1c2c(n(c1)CC(=O)NCCc1c3c([nH]c1)cccc3)cccc2

InChI:

InChI=1/C23H23N3O2/c1-2-22(27)19-14-26(21-10-6-4-8-18(19)21)15-23(28)24-12-11-16-13-25-20-9-5-3-7-17(16)20/h3-10,13-14,25H,2,11-12,15H2,1H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1762 kcal/mol

Physical Properties
Molecular Weight: 373.456 g/mol	logS: -4.37467	SlogP: 4.34057	Reactive groups: 0

Topological Properties
Globularity: 0.0552895	Sterimol/B1: 2.50431	Sterimol/B2: 3.06825	Sterimol/B3: 4.40417
Sterimol/B4: 9.93085	Sterimol/L: 18.2873

Surface and Volume Properties
Accessible surface: 681.621	Positive charged surface: 418.855	Negative charged surface: 252.896	Volume: 371.75
Hydrophobic surface: 536.632	Hydrophilic surface: 144.989

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.